DIC Announces Results of Joint Research with SandboxAQ and Amazon into
the Application to Materials Development of High-Accuracy Quantum Chemical Calculations Performed Using High-Performance Cloud Computing

Tokyo, Japan—DIC Corporation unveiled today the quantum chemistry breakthroughs in next-gen materials using high-performance cloud computing with U.S.-based SandboxAQ and Amazon.com, Inc.

The use of computational science and technologies, notably high-accuracy quantum chemical calculations, is critical to the development of advanced materials in the chemicals industry. For example, catalysts play a key role in accelerating chemical reactions and controlling selectivity, but because they contain transition metals＊1 with complicated electron configurations, it is difficult to quantitatively predict catalytic activity using computational science or to accurately design catalysts at a realistic scale. With the aim of resolving such issues, the Company began conducting research in collaboration with SandboxAQ and Amazon in 2022 to accurately determine the electron configurations of transition metals, including those contained in catalysts, on a molecular scale.

Joint research among the three partners verified that deploying SandboxAQ’s QEMIST Cloud cloud-based computational chemistry platform on Amazon’s high-performance Amazon Web Services (AWS)＊2 platform makes it possible to perform high-accuracy quantum chemical calculations＊3 of realistic transition metal complexes containing about 10^270 electron configurations. As a result, the partners evaluated the energy differences between two spin states and clarified that the commonly used conventional method＊4 is insufficient to give accurate predictions.

The findings of this research demonstrate that high-accuracy quantum chemical calculations for realistic material systems are essential for DIC to achieve its objective of promoting materials development that leverages computational science. Additionally, the Company is aiming to capitalize on the compatibility of QEMIST Cloud with Tangelo＊5 and Amazon Braket＊6 to quantum computers for establishing a new scheme of next-generation materials development.

For more information, please visit Amazon’s AWS website.

1. Transition metals are chemical elements in the d-block of the periodic table (groups 3 to 11). Accurate calculations are difficult because of complicated electron configurations due to small energy difference among d-orbitals.
2. AWS is a cloud computing service provided by Amazon.
3. The incremental full configuration interaction (iFCI) is a high-accuracy quantum chemical calculation method developed by Professor Paul Zimmerman of the University of Michigan; J. Chem. Phys. 2017, 146, 104102.
4. This refers to density functional theory (DFT), a widely used method of quantum chemical calculations for materials in industrial field. While simple to use, it is not suited to certain calculations.
5. Tangelo is an open-source Python software package provided by SandboxAQ for developing chemistry workflows on quantum computers.
6. Amazon Braket is a quantum computing service provided by Amazon.

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About SandboxAQ
SandboxAQ is an enterprise SaaS company, providing solutions at the nexus of AI and Quantum technology (AQ) to address some of the world's most challenging problems. The company's core team and inspiration formed at Alphabet Inc., emerging as an independent, growth-capital-backed company in 2022. For more information, visit below URL.

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DIC Commences Partnership with Canadian Quantum Chemistry and Quantum Computing Start-Up Good Chemistry Company＊
＊SandboxAQ acquired Good Chemistry in January 2024